NCID-ZINC01596249

MMsINC code: MMs02250327

• Type: Neutral
• Formula: C₈H₇BrO₂
• SMILES: Brc1cc(C(O)=O)c(cc1)C
• InChI: InChI=1/C8H7BrO2/c1-5-2-3-6(9)4-7(5)8(10)11/h2-4H,1H3,(H,10,11)

Potential Energy
Epot(MMFF94)=33.0425 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 215.046 g/mol
• logS: -2.91859
• SlogP: 2.45572
• Reactive groups: 0

Topological Properties

• Globularity: 0.0238646
• Sterimol/B1: 2.14402
• Sterimol/B2: 2.42012
• Sterimol/B3: 2.50655
• Sterimol/B4: 6.32338
• Sterimol/L: 9.9682

Surface and Volume Properties

• Accessible surface: 349.596
• Positive charged surface: 151.197
• Negative charged surface: 198.399
• Volume: 161.5
• Hydrophobic surface: 264.083
• Hydrophilic surface: 85.513

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 2
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1